5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

C22H21F3N4O4S — CID 58966367

IUPAC5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCC(C)COc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4S/c1-11(2)9-33-18-6-4-13(8-15(18)22(23,24)25)29(20(27)32)21-28-16(10-34-21)12-3-5-17(30)14(7-12)19(26)31/h3-8,10-11,30H,9H2,1-2H3,(H2,26,31)(H2,27,32)
InChIKeyJCIGGFAFWNBGGY-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.89
Rot. Bonds7

About 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 58966367) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID58966367
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCC(C)COc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4S/c1-11(2)9-33-18-6-4-13(8-15(18)22(23,24)25)29(20(27)32)21-28-16(10-34-21)12-3-5-17(30)14(7-12)19(26)31/h3-8,10-11,30H,9H2,1-2H3,(H2,26,31)(H2,27,32)
InChIKeyJCIGGFAFWNBGGY-UHFFFAOYSA-N
XLogP4.89
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 58966367) is 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is CC(C)COc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is JCIGGFAFWNBGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-11(2)9-33-18-6-4-13(8-15(18)22(23,24)25)29(20(27)32)21-28-16(10-34-21)12-3-5-17(30)14(7-12)19(26)31/h3-8,10-11,30H,9H2,1-2H3,(H2,26,31)(H2,27,32).
What are the key properties of 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 494.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-carbamoyl-4-(2-methylpropoxy)-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 58966367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).